5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde

C8H8F4N2O2 — CID 155664177

IUPAC5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1nc(C(F)F)c(C=O)c1OCC(F)F
InChIInChI=1S/C8H8F4N2O2/c1-14-8(16-3-5(9)10)4(2-15)6(13-14)7(11)12/h2,5,7H,3H2,1H3
InChIKeyBJKPOGYKYJVOLY-UHFFFAOYSA-N
MW240.16 g/mol
LogP1.81
Rot. Bonds5

About 5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde

5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde (PubChem CID 155664177) has the molecular formula C8H8F4N2O2 and a molecular weight of 240.16 g/mol. Its IUPAC name is 5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
PubChem CID155664177
Molecular FormulaC8H8F4N2O2
Molecular Weight240.16 g/mol
Exact Mass240.05
IUPAC Name5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1nc(C(F)F)c(C=O)c1OCC(F)F
InChIInChI=1S/C8H8F4N2O2/c1-14-8(16-3-5(9)10)4(2-15)6(13-14)7(11)12/h2,5,7H,3H2,1H3
InChIKeyBJKPOGYKYJVOLY-UHFFFAOYSA-N
XLogP1.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.16
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde (CID 155664177) is 5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde is Cn1nc(C(F)F)c(C=O)c1OCC(F)F.
What is the InChIKey of 5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is BJKPOGYKYJVOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N2O2/c1-14-8(16-3-5(9)10)4(2-15)6(13-14)7(11)12/h2,5,7H,3H2,1H3.
What are the key properties of 5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde?
5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 240.16 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 155664177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).